CAS 391-12-8 7-Trifluoromethylisatin (HCID 604575)

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Basic information

CAS: 391-12-8
Standard SMILES: O=C1Nc2c(cccc2C(F)(F)F)C1=O
InChIKey: MXLDJTXXAYVWDF-UHFFFAOYSA-N
Molecular formula: C9H4F3NO2
Average molar mass: 215.13 g/mol
Monoisotopic mass: 215.01941303

Overview

structure in first source

Names & identifiers

Preferred name: 7-Trifluoromethylisatin
IUPAC: 7-(trifluoromethyl)-1H-indole-2,3-dione
English name: 7-(Trifluoromethyl)indoline-2,3-dione
Molecular formula: C9H4F3NO2
Molecular weight: 215.13

Names & synonyms

391-12-87-Trifluoromethylisatin7-(Trifluoromethyl)isatin7-(Trifluoromethyl)-1H-indole-2,3-dioneRLA848X4KRDTXSID70345455RefChem:547073DTXCID60296528672-653-57-(Trifluoromethyl)indoline-2,3-dione7-(trifluoromethyl)-2,3-dihydro-1h-indole-2,3-dione7-trifluoromethyl-1h-indole-2,3-dione

Show more names

7-TRIFLUOROMET7-TrifluoroisatinBUTTPARK 24\07-407-TRIFLUOROMETHYLINDOLE7-(Trifluoromethyl)isatin 98%7-(Trifluoromethyl)isatin,97%1,4,7-trifluoroindole-2,3-dione

MFCD012484087-(trifluoromethyl)1h-indole-2,3-dione1H-INDOLE-2,3-DIONE, 7-(TRIFLUOROMETHYL)-UNII-RLA848X4KR7-trifluoromethyl indoline-2,3-dioneCS-W0027527-(trifluoromethyl)-1~{H}-indole-2,3-dione7-(Trifluoromethyl)indole-2,3-dione

Database identifiers

CAS: 391-12-8
PubChem CID

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 46.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 0
Heavy atoms: 15
Formal charge: 0
Complexity: 313

Physicochemical properties

Melting point: 192 · 192-193
Density: 1.525 · 1.525±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: DMSO (Slightly), Methanol (Slightly)
form: Solid
pka: 9.43 · 9.43±0.20(Predicted)
color: Very Dark Yellow to Brown
InChI: InChI=1S/C9H4F3NO2/c10-9(11,12)5-3-1-2-4-6(5)13-8(15)7(4)14/h1-3H,(H,13,14,15)
InChIKey: MXLDJTXXAYVWDF-UHFFFAOYSA-N
SMILES: N1C2=C(C=CC=C2C(F)(F)F)C(=O)C1=O
CAS DataBase Reference: 391 · 391-12-8(CAS DataBase Reference)
FDA UNII: 848 X4KR · RLA848X4KR
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (33.3%)

Safety data

hs_code: 2933790090
risk_code: 22-36-52
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 26
hazard_class: IRRITANT
Hazard statements: H302
Precautionary statements: P501-P270-P264-P301+P312+P330

Chemistry & industry

Applications

UsesAn indole derivative as inhibitor of COX-1, COX-2, and β-catenin. Useful in the treatment of diseases such as: lung cancer, diabetes and Alzheimer''s disease.

Uses7-(Trifluoromethyl)indoline-2,3-dione is an indole derivative as inhibitor of COX-1, COX-2, and catenin.Useful in the treatment of diseases such as: lung cancer, diabetes and Alzheimer disease.